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	hartrees
Energy at 0K	-249.284371
Energy at 298.15K	-249.293576
Nuclear repulsion energy	228.053658

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3080	3022	20.85
2	A₁	2994	2938	10.08
3	A₁	2319	2275	11.10
4	A₁	1478	1451	17.78
5	A₁	1383	1357	5.56
6	A₁	1259	1235	15.72
7	A₁	894	877	3.87
8	A₁	708	694	0.61
9	A₁	361	354	0.68
10	A₂	3088	3031	0.00
11	A₂	1426	1399	0.00
12	A₂	934	917	0.00
13	A₂	210	206	0.00
14	E	3090	3032	14.24
14	E	3090	3032	14.24
15	E	3078	3020	3.14
15	E	3078	3020	3.14
16	E	2991	2935	9.41
16	E	2991	2935	9.42
17	E	1456	1429	10.17
17	E	1456	1429	10.18
18	E	1439	1412	1.39
18	E	1439	1412	1.39
19	E	1351	1326	17.55
19	E	1351	1326	17.55
20	E	1223	1200	3.75
20	E	1223	1200	3.75
21	E	1021	1001	0.08
21	E	1021	1001	0.08
22	E	935	918	2.59
22	E	935	918	2.59
23	E	570	559	0.01
23	E	570	559	0.01
24	E	344	337	0.14
24	E	344	337	0.14
25	E	271	266	0.15
25	E	271	266	0.15
26	E	174	171	3.33
26	E	174	171	3.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.275
C2	0.000	0.000	1.182
C3	0.000	1.443	-0.766
C4	1.249	-0.721	-0.766
C5	-1.249	-0.721	-0.766
N6	0.000	0.000	2.350
H7	0.000	1.448	-1.870
H8	1.254	-0.724	-1.870
H9	-1.254	-0.724	-1.870
H10	-0.894	1.985	-0.416
H11	0.894	1.985	-0.416
H12	2.166	-0.218	-0.416
H13	1.272	-1.767	-0.416
H14	-1.272	-1.767	-0.416
H15	-2.166	-0.218	-0.416

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4578	1.5237	1.5237	1.5237	2.6251	2.1543	2.1543	2.1543	2.1815	2.1815	2.1815	2.1815	2.1815	2.1815
C2	1.4578		2.4242	2.4242	2.4242	1.1673	3.3789	3.3789	3.3789	2.7005	2.7005	2.7005	2.7005	2.7005	2.7005
C3	1.5237	2.4242		2.4987	2.4987	3.4334	1.1046	2.7362	2.7362	1.1029	1.1029	2.7516	3.4700	3.4700	2.7516
C4	1.5237	2.4242	2.4987		2.4987	3.4334	2.7362	1.1046	2.7362	3.4700	2.7516	1.1029	1.1029	2.7516	3.4700
C5	1.5237	2.4242	2.4987	2.4987		3.4334	2.7362	2.7362	1.1046	2.7516	3.4700	3.4700	2.7516	1.1029	1.1029
N6	2.6251	1.1673	3.4334	3.4334	3.4334		4.4617	4.4617	4.4617	3.5194	3.5194	3.5194	3.5194	3.5194	3.5194
H7	2.1543	3.3789	1.1046	2.7362	2.7362	4.4617		2.5080	2.5080	1.7901	1.7901	3.0957	3.7509	3.7509	3.0957
H8	2.1543	3.3789	2.7362	1.1046	2.7362	4.4617	2.5080		2.5080	3.7509	3.0957	1.7901	1.7901	3.0957	3.7509
H9	2.1543	3.3789	2.7362	2.7362	1.1046	4.4617	2.5080	2.5080		3.0957	3.7509	3.7509	3.0957	1.7901	1.7901
H10	2.1815	2.7005	1.1029	3.4700	2.7516	3.5194	1.7901	3.7509	3.0957		1.7887	3.7706	4.3320	3.7706	2.5434
H11	2.1815	2.7005	1.1029	2.7516	3.4700	3.5194	1.7901	3.0957	3.7509	1.7887		2.5434	3.7706	4.3320	3.7706
H12	2.1815	2.7005	2.7516	1.1029	3.4700	3.5194	3.0957	1.7901	3.7509	3.7706	2.5434		1.7887	3.7706	4.3321
H13	2.1815	2.7005	3.4700	1.1029	2.7516	3.5194	3.7509	1.7901	3.0957	4.3320	3.7706	1.7887		2.5434	3.7706
H14	2.1815	2.7005	3.4700	2.7516	1.1029	3.5194	3.7509	3.0957	1.7901	3.7706	4.3320	3.7706	2.5434		1.7887
H15	2.1815	2.7005	2.7516	3.4700	1.1029	3.5194	3.0957	3.7509	1.7901	2.5434	3.7706	4.3321	3.7706	1.7887

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	109.057
C1	C3	H10	111.295	C1	C3	H11	111.295
C1	C4	H8	109.057	C1	C4	H12	111.295
C1	C4	H13	111.295	C1	C5	H9	109.057
C1	C5	H14	111.295	C1	C5	H15	111.295
C2	C1	C3	108.779	C2	C1	C4	108.779
C2	C1	C5	108.779	C3	C1	C4	110.154
C3	C1	C5	110.154	C4	C1	C5	110.154
H7	C3	H10	108.369	H7	C3	H11	108.369
H8	C4	H12	108.369	H8	C4	H13	108.369
H9	C5	H14	108.369	H9	C5	H15	108.369
H10	C3	H11	108.366	H12	C4	H13	108.366
H14	C5	H15	108.366

All results from a given calculation for C₅H₉N (Propanenitrile, 2,2-dimethyl-)

using model chemistry: LSDA/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.011
2	C	0.323
3	C	-0.524
4	C	-0.524
5	C	-0.524
6	N	-0.442
7	H	0.181
8	H	0.181
9	H	0.181
10	H	0.194
11	H	0.194
12	H	0.194
13	H	0.194
14	H	0.194
15	H	0.194

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H9N (Propanenitrile, 2,2-dimethyl-)

using model chemistry: LSDA/6-31G*

States and conformations

All results from a given calculation for C₅H₉N (Propanenitrile, 2,2-dimethyl-)